2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid

C14H17Cl2NO4S — CID 120702240

IUPAC2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(C)Sc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO4S/c1-8(22-12-7-9(15)3-4-10(12)16)13(18)17-11(14(19)20)5-6-21-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQUTLTSVXNCFWKW-UHFFFAOYSA-N
MW366.27 g/mol
LogP3.08
Rot. Bonds8

About 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid

2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid (PubChem CID 120702240) has the molecular formula C14H17Cl2NO4S and a molecular weight of 366.27 g/mol. Its IUPAC name is 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid
PubChem CID120702240
Molecular FormulaC14H17Cl2NO4S
Molecular Weight366.27 g/mol
Exact Mass365.03
IUPAC Name2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)C(C)Sc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C14H17Cl2NO4S/c1-8(22-12-7-9(15)3-4-10(12)16)13(18)17-11(14(19)20)5-6-21-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyQUTLTSVXNCFWKW-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.27
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(3-chlorophenyl)-2-methylpropanoyl]amino]-4-methoxybutanoic acid
CID 120702084
2-cyclopropyl-2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]acetic acid
CID 119213243
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8736586
N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
2-[[2-(3-chlorophenyl)acetyl]amino]-4-methoxybutanoic acid
CID 62503567
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 8736537
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
CID 47266788
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107530131
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid (CID 120702240) is 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)C(C)Sc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid?
The InChIKey is QUTLTSVXNCFWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO4S/c1-8(22-12-7-9(15)3-4-10(12)16)13(18)17-11(14(19)20)5-6-21-2/h3-4,7-8,11H,5-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid?
2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid has a molecular weight of 366.27 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).